| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476154
Max Phase: Preclinical
Molecular Formula: C23H19N5O5S
Molecular Weight: 477.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C23H19N5O5S/c1-33-21-9-7-17(8-10-21)15-34-23-25-24-22(26(23)14-16-5-3-2-4-6-16)18-11-19(27(29)30)13-20(12-18)28(31)32/h2-13H,14-15H2,1H3
Standard InChI Key: FVTQWKXQUYGDCA-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
A-431 6446 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium avium 4587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium kansasii 6484 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus epidermidis 22802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterococcus faecalis 29875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serratia marcescens 3237 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pichia kudriavzevii 7448 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida parapsilosis 8521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida tropicalis 8381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus fumigatus 16427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lichtheimia corymbifera 940 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton interdigitale 197 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 477.50 | Molecular Weight (Monoisotopic): 477.1107 | AlogP: 5.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 126.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.11 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -1.74 |
References
| 1. Karabanovich G, Dušek J, Savková K, Pavliš O, Pávková I, Korábečný J, Kučera T, Kočová Vlčková H, Huszár S, Konyariková Z, Konečná K, Jand'ourek O, Stolaříková J, Korduláková J, Vávrová K, Pávek P, Klimešová V, Hrabálek A, Mikušová K, Roh J.. (2019) Development of 3,5-Dinitrophenyl-Containing 1,2,4-Triazoles and Their Trifluoromethyl Analogues as Highly Efficient Antitubercular Agents Inhibiting Decaprenylphosphoryl-β-d-ribofuranose 2'-Oxidase., 62 (17): [PMID:31393122] [10.1021/acs.jmedchem.9b00912] |
Source
Source(1):